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Calculation of the stability of nonperiodic solids using classical force fields and the method of increments: N 2 o as an example
Author(s) -
Müller Carsten,
Spångberg Daniel
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23939
Subject(s) - thermodynamics , stability (learning theory) , oxide , energy (signal processing) , phase (matter) , phase transition , potential energy , physics , chemistry , materials science , condensed matter physics , atomic physics , quantum mechanics , organic chemistry , computer science , machine learning
Combining classical force fields for the Hartree–Fock (HF) part and the method of increments for post‐HF contributions, we calculate the cohesive energy of the ordered and randomly disordered nitrous oxide (N 2 O) solid. At 0 K, ordered N 2 O is most favorable with a cohesive energy of −27.7 kJ/mol. At temperatures above 60 K, more disordered structures become compatible and a phase transition to completely disordered N 2 O is predicted. Comparison with experiment in literature suggests that experimentally prepared N 2 O crystals are mainly disordered due to a prohibitively high activation energy of ordering processes. © 2015 Wiley Periodicals, Inc.